5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C86H88F4N4+4 — CID 158842012

About 5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 158842012) has the molecular formula C86H88F4N4+4 and a molecular weight of 1273.79 g/mol. Its IUPAC name is 5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 158842012
• Molecular Formula: C86H88F4N4+4
• Molecular Weight: 1273.79 g/mol
• Exact Mass: 1272.82
• IUPAC Name: 5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])C([2H])(Cc1cc(-c2ccc(-c3ccccc3C)[n+](C)c2)ccc1F)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(c1cc(-c2ccc(-c3ccccc3C)[n+](C)c2)ccc1F)C([2H])([2H])[2H].[2H]C([2H])([2H])Cc1cc(-c2ccc(-c3ccccc3C)[n+](C)c2)ccc1F.[2H]C([2H])([2H])c1cc(-c2ccc(-c3ccccc3C)[n+](C)c2)ccc1F
• InChI: InChI=1S/C23H25FN.C22H23FN.C21H21FN.C20H19FN/c1-16(2)13-20-14-18(9-11-22(20)24)19-10-12-23(25(4)15-19)21-8-6-5-7-17(21)3;1-15(2)20-13-17(9-11-21(20)23)18-10-12-22(24(4)14-18)19-8-6-5-7-16(19)3;1-4-16-13-17(9-11-20(16)22)18-10-12-21(23(3)14-18)19-8-6-5-7-15(19)2;1-14-6-4-5-7-18(14)20-11-9-17(13-22(20)3)16-8-10-19(21)15(2)12-16/h5-12,14-16H,13H2,1-4H3;5-15H,1-4H3;5-14H,4H2,1-3H3;4-13H,1-3H3/q4*+1/i1D3,2D3,16D;1D3,2D3,15D;1D3;2D3
• InChIKey: UNFUHVYXGWFBBN-GCQLWLOUSA-N
• XLogP: 20.36
• TPSA: 15.52 Ų
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.79
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 158842012) is 5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C([2H])([2H])C([2H])(Cc1cc(-c2ccc(-c3ccccc3C)[n+](C)c2)ccc1F)C([2H])([2H])[2H].[2H]C([2H])([2H])C([2H])(c1cc(-c2ccc(-c3ccccc3C)[n+](C)c2)ccc1F)C([2H])([2H])[2H].[2H]C([2H])([2H])Cc1cc(-c2ccc(-c3ccccc3C)[n+](C)c2)ccc1F.[2H]C([2H])([2H])c1cc(-c2ccc(-c3ccccc3C)[n+](C)c2)ccc1F.

What is the InChIKey of 5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is UNFUHVYXGWFBBN-GCQLWLOUSA-N. The full InChI is InChI=1S/C23H25FN.C22H23FN.C21H21FN.C20H19FN/c1-16(2)13-20-14-18(9-11-22(20)24)19-10-12-23(25(4)15-19)21-8-6-5-7-17(21)3;1-15(2)20-13-17(9-11-21(20)23)18-10-12-22(24(4)14-18)19-8-6-5-7-16(19)3;1-4-16-13-17(9-11-20(16)22)18-10-12-21(23(3)14-18)19-8-6-5-7-15(19)2;1-14-6-4-5-7-18(14)20-11-9-17(13-22(20)3)16-8-10-19(21)15(2)12-16/h5-12,14-16H,13H2,1-4H3;5-15H,1-4H3;5-14H,4H2,1-3H3;4-13H,1-3H3/q4*+1/i1D3,2D3,16D;1D3,2D3,15D;1D3;2D3.

What are the key properties of 5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?

5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 1273.79 g/mol, XLogP of 20.36, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-fluoro-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(2,2,2-trideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-fluoro-3-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 158842012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).